4-chloro-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)butan-1-one

C12H16ClN3O2 — CID 90638218

IUPAC4-chloro-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)butan-1-one
SMILESO=C(CCCCl)N1CCC(Oc2cccnn2)C1
InChIInChI=1S/C12H16ClN3O2/c13-6-1-4-12(17)16-8-5-10(9-16)18-11-3-2-7-14-15-11/h2-3,7,10H,1,4-6,8-9H2
InChIKeyGLEQSMPJXRPPFL-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.48
Rot. Bonds5

About 4-chloro-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)butan-1-one

4-chloro-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)butan-1-one (PubChem CID 90638218) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 4-chloro-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)butan-1-one
PubChem CID90638218
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name4-chloro-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)butan-1-one
SMILESO=C(CCCCl)N1CCC(Oc2cccnn2)C1
InChIInChI=1S/C12H16ClN3O2/c13-6-1-4-12(17)16-8-5-10(9-16)18-11-3-2-7-14-15-11/h2-3,7,10H,1,4-6,8-9H2
InChIKeyGLEQSMPJXRPPFL-UHFFFAOYSA-N
XLogP1.48
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-cyclopentyl-1-[(3R)-3-pyridazin-3-yloxypyrrolidin-1-yl]propan-1-one
CID 100620918
2-(4-chlorophenoxy)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone
CID 90638277
1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone
CID 90638196
3-(3-methylphenyl)-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]propan-1-one
CID 100623367
1-[3-oxo-3-(3-pyridazin-3-yloxypyrrolidin-1-yl)propyl]pyrimidine-2,4-dione
CID 91627186
2-(4-phenylphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone
CID 90638326
2-[2-oxo-2-[(3R)-3-pyridazin-3-yloxypyrrolidin-1-yl]ethyl]pyridazin-3-one
CID 100622926
2,2,2-trifluoro-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone
CID 159511918
3-chloro-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]propan-1-one
CID 90639063
N-cycloheptyl-3-pyridazin-3-yloxypyrrolidine-1-carboxamide
CID 90638486
(3-pyridazin-3-yloxypyrrolidin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
CID 90638405
2-cyclopentyl-1-[(3S)-3-pyridazin-3-yloxypiperidin-1-yl]ethanone
CID 100638394

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)butan-1-one?
The IUPAC name of 4-chloro-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)butan-1-one (CID 90638218) is 4-chloro-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 4-chloro-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)butan-1-one is O=C(CCCCl)N1CCC(Oc2cccnn2)C1.
What is the InChIKey of 4-chloro-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)butan-1-one?
The InChIKey is GLEQSMPJXRPPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c13-6-1-4-12(17)16-8-5-10(9-16)18-11-3-2-7-14-15-11/h2-3,7,10H,1,4-6,8-9H2.
What are the key properties of 4-chloro-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)butan-1-one?
4-chloro-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)butan-1-one has a molecular weight of 269.73 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 90638218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).